Task 38644323

Name shp2_A16_A13_r0_5-QUICO_ATM_GAFF2_NAGL_shp2-0-6-RND7298_3
Workunit 31583856
Created 8 May 2026, 12:37:02 UTC
Sent 8 May 2026, 12:37:04 UTC
Report deadline 13 May 2026, 12:37:04 UTC
Received 12 May 2026, 0:01:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 616964
Run time 1 days 19 hours 33 min 13 sec
CPU time 1 days 19 hours 33 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,182.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 870.34 MB
Peak swap size 6.97 GB
Peak disk usage 4.58 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
16:13:02 (24144): wrapper (7.9.26016): starting
16:13:02 (24144): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A13_0.pdb
QB_A16_A13_0.xml
QB_A16_A13.inpcrd
QB_A16_A13_input.yaml
QB_A16_A13.pdb
QB_A16_A13.prmtop
QB_A16_A13_sys.xml
run.bat
run.sh
16:13:04 (24144): Library/usr/bin/tar.exe exited; CPU time 7664.250000
16:13:04 (24144): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\5\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\5\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835571} normal block at 0x0000013E9255ABE0, 8 bytes long.
 Data: <    >   > 00 00 8D 92 3E 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x0000013E941F33D0, 1080 bytes long.
 Data: < R              > 84 52 00 00 CD CD CD CD D4 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000013E9255E240, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
06:51:28 (23420): wrapper (7.9.26016): starting
06:51:28 (23420): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\5\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850254} normal block at 0x000001AA75F5AB50, 8 bytes long.
 Data: <  5v    > 00 00 35 76 AA 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848645} normal block at 0x000001AA77C672E0, 1080 bytes long.
 Data: < j              > 14 6A 00 00 CD CD CD CD AC 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001AA75F5E5C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
22:15:29 (32808): wrapper (7.9.26016): starting
22:15:29 (32808): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\5\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850254} normal block at 0x000001A1AA14B180, 8 bytes long.
 Data: <        > 00 00 B7 AB A1 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848645} normal block at 0x000001A1ABE133D0, 1080 bytes long.
 Data: <                > E8 84 00 00 CD CD CD CD FC 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001A1AA14EB00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
20:41:50 (46912): wrapper (7.9.26016): starting
20:41:50 (46912): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\5\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
02:56:25 (46912): C:/Windows/system32/cmd.exe exited; CPU time 20934.546875
02:56:25 (46912): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 319248646 bytes.
Dumping objects ->
{3850342} normal block at 0x0000014FD10FC890, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850331} normal block at 0x0000014FD10FCE40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850320} normal block at 0x0000014FD10FD380, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850309} normal block at 0x0000014FD10FCBA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850298} normal block at 0x0000014FCF5B4F30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850267} normal block at 0x0000014FD1146B40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3850254} normal block at 0x0000014FCF5AA6F0, 8 bytes long.
 Data: <  X&#207;O   > 00 00 58 CF 4F 01 00 00 
{3848646} normal block at 0x0000014FCF5AAF10, 8 bytes long.
 Data: < [ &#209;O   > 00 5B 1D D1 4F 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000014FCF5AEFC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000014FCF5A65A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000014FCF5B5CB0, 16 bytes long.
 Data: <(g[&#207;O           > 28 67 5B CF 4F 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000014FCF5B6340, 16 bytes long.
 Data: < g[&#207;O           > 00 67 5B CF 4F 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000014FCF5AFDB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000014FCF5B62A0, 16 bytes long.
 Data: <&#216;f[&#207;O           > D8 66 5B CF 4F 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000014FCF5B60C0, 16 bytes long.
 Data: <&#176;f[&#207;O           > B0 66 5B CF 4F 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000014FCF5B5EE0, 16 bytes long.
 Data: < f[&#207;O           > 88 66 5B CF 4F 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000014FCF5B5C60, 16 bytes long.
 Data: <`f[&#207;O           > 60 66 5B CF 4F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000014FCF5B4C20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000014FCF5B6200, 16 bytes long.
 Data: <&#184;&#247;Z&#207;O           > B8 F7 5A CF 4F 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000014FCF5B0470, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000014FCF5B6250, 16 bytes long.
 Data: < &#247;Z&#207;O           > 90 F7 5A CF 4F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000014FCF5B5E90, 16 bytes long.
 Data: <h&#247;Z&#207;O           > 68 F7 5A CF 4F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000014FCF5B5F80, 16 bytes long.
 Data: <@&#247;Z&#207;O           > 40 F7 5A CF 4F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000014FCF5B5E40, 16 bytes long.
 Data: < &#247;Z&#207;O           > 18 F7 5A CF 4F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000014FCF5B5C10, 16 bytes long.
 Data: <&#240;&#246;Z&#207;O           > F0 F6 5A CF 4F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000014FCF5B5710, 16 bytes long.
 Data: <&#200;&#246;Z&#207;O           > C8 F6 5A CF 4F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000014FCF5AFB70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000014FCF5B5490, 16 bytes long.
 Data: <&#160;&#246;Z&#207;O           > A0 F6 5A CF 4F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000014FCF5AF6A0, 320 bytes long.
 Data: < T[&#207;O   p&#251;Z&#207;O   > 90 54 5B CF 4F 01 00 00 70 FB 5A CF 4F 01 00 00 
{277} normal block at 0x0000014FCF5B5DA0, 16 bytes long.
 Data: <@f[&#207;O           > 40 66 5B CF 4F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000014FCF5B5940, 16 bytes long.
 Data: < f[&#207;O           > 18 66 5B CF 4F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000014FCF5B0710, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000014FCF5B5580, 16 bytes long.
 Data: <&#240;e[&#207;O           > F0 65 5B CF 4F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000014FCF5AFD50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000014FCF5B6160, 16 bytes long.
 Data: <8e[&#207;O           > 38 65 5B CF 4F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000014FCF5B5AD0, 16 bytes long.
 Data: < e[&#207;O           > 10 65 5B CF 4F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000014FCF5B5BC0, 16 bytes long.
 Data: <&#232;d[&#207;O           > E8 64 5B CF 4F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000014FCF5B61B0, 16 bytes long.
 Data: <&#192;d[&#207;O           > C0 64 5B CF 4F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000014FCF5B55D0, 16 bytes long.
 Data: < d[&#207;O           > 98 64 5B CF 4F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000014FCF5B6070, 16 bytes long.
 Data: <pd[&#207;O           > 70 64 5B CF 4F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000014FCF5B5FD0, 16 bytes long.
 Data: <0H[&#207;O           > 30 48 5B CF 4F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000014FCF5B4830, 40 bytes long.
 Data: <&#208;_[&#207;O   @k &#209;O   > D0 5F 5B CF 4F 01 00 00 40 6B 14 D1 4F 01 00 00 
{263} normal block at 0x0000014FCF5B6110, 16 bytes long.
 Data: <Pd[&#207;O           > 50 64 5B CF 4F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000014FCF5B5F30, 16 bytes long.
 Data: <(d[&#207;O           > 28 64 5B CF 4F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000014FCF5B0530, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000014FCF5B5D50, 16 bytes long.
 Data: < d[&#207;O           > 00 64 5B CF 4F 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000014FCF5B6400, 992 bytes long.
 Data: <P][&#207;O   0 [&#207;O   > 50 5D 5B CF 4F 01 00 00 30 05 5B CF 4F 01 00 00 
{95} normal block at 0x0000014FCF5AFBD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000014FCF5AABA0, 16 bytes long.
 Data: <PN[&#207;O           > 50 4E 5B CF 4F 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000014FCF5B4E50, 40 bytes long.
 Data: <&#160;&#171;Z&#207;O   &#208;&#251;Z&#207;O   > A0 AB 5A CF 4F 01 00 00 D0 FB 5A CF 4F 01 00 00 
{72} normal block at 0x0000014FCF5AAEC0, 16 bytes long.
 Data: < &#234;&#253;&#199;&#247;           > 80 EA FD C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000014FCF5AB500, 16 bytes long.
 Data: <@&#233;&#253;&#199;&#247;           > 40 E9 FD C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000014FCF5AB190, 16 bytes long.
 Data: <&#248;W&#250;&#199;&#247;           > F8 57 FA C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000014FCF5AB140, 16 bytes long.
 Data: <&#216;W&#250;&#199;&#247;           > D8 57 FA C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000014FCF5AB4B0, 16 bytes long.
 Data: <P &#250;&#199;&#247;           > 50 04 FA C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000014FCF5AAE70, 16 bytes long.
 Data: <0 &#250;&#199;&#247;           > 30 04 FA C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000014FCF5AB460, 16 bytes long.
 Data: <&#224; &#250;&#199;&#247;           > E0 02 FA C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000014FCF5AAAB0, 16 bytes long.
 Data: <  &#250;&#199;&#247;           > 10 04 FA C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000014FCF5AAA60, 16 bytes long.
 Data: <p &#250;&#199;&#247;           > 70 04 FA C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000014FCF5AA9C0, 16 bytes long.
 Data: < &#192;&#248;&#199;&#247;           > 18 C0 F8 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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